4,4,5,5-Tetramethyl-2-(selenophen-2-yl)-1,3,2-dioxaborolane

Introduction

CAS No. :	1338368-18-5	MDL No. :	MFCD28969360
Formula :	C10H15BO2Se	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIVQIXCDMNYYCE-UHFFFAOYSA-N
M.W :	257.00	Pubchem ID :	133080720
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.86
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.277 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.87 mg/ml ; 0.00726 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0953 mg/ml ; 0.000371 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.5

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P308+P311-P363-P391-P403+P233-P405-P501	UN#:	3283
Hazard Statements:	H301+H331-H314-H370-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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